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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H8 (Propane)
1A1 C2V
1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5874 |
|
0.0000 |
0.5874 |
0.0000 |
| C2 |
0.0000 |
1.2775 |
-0.2598 |
|
1.2775 |
-0.2598 |
0.0000 |
| C3 |
0.0000 |
-1.2775 |
-0.2598 |
|
-1.2775 |
-0.2598 |
0.0000 |
| H4 |
0.8822 |
0.0000 |
1.2536 |
|
0.0000 |
1.2536 |
0.8822 |
| H5 |
-0.8822 |
0.0000 |
1.2536 |
|
0.0000 |
1.2536 |
-0.8822 |
| H6 |
0.0000 |
2.1838 |
0.3677 |
|
2.1838 |
0.3677 |
0.0000 |
| H7 |
0.0000 |
-2.1838 |
0.3677 |
|
-2.1838 |
0.3677 |
0.0000 |
| H8 |
0.8891 |
1.3222 |
-0.9122 |
|
1.3222 |
-0.9122 |
0.8891 |
| H9 |
-0.8891 |
1.3222 |
-0.9122 |
|
1.3222 |
-0.9122 |
-0.8891 |
| H10 |
-0.8891 |
-1.3222 |
-0.9122 |
|
-1.3222 |
-0.9122 |
-0.8891 |
| H11 |
0.8891 |
-1.3222 |
-0.9122 |
|
-1.3222 |
-0.9122 |
0.8891 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5329 |
1.5329 |
1.1055 |
1.1055 |
2.1949 |
2.1949 |
2.1880 |
2.1880 |
2.1880 |
2.1880 |
| C2 |
1.5329 |
| 2.5550 |
2.1681 |
2.1681 |
1.1024 |
3.5178 |
1.1036 |
1.1036 |
2.8239 |
2.8239 |
| C3 |
1.5329 |
2.5550 |
| 2.1681 |
2.1681 |
3.5178 |
1.1024 |
2.8239 |
2.8239 |
1.1036 |
1.1036 |
| H4 |
1.1055 |
2.1681 |
2.1681 |
| 1.7644 |
2.5164 |
2.5164 |
2.5375 |
3.0946 |
3.0946 |
2.5375 |
| H5 |
1.1055 |
2.1681 |
2.1681 |
1.7644 |
| 2.5164 |
2.5164 |
3.0946 |
2.5375 |
2.5375 |
3.0946 |
| H6 |
2.1949 |
1.1024 |
3.5178 |
2.5164 |
2.5164 |
| 4.3677 |
1.7808 |
1.7808 |
3.8368 |
3.8368 |
| H7 |
2.1949 |
3.5178 |
1.1024 |
2.5164 |
2.5164 |
4.3677 |
| 3.8368 |
3.8368 |
1.7808 |
1.7808 |
| H8 |
2.1880 |
1.1036 |
2.8239 |
2.5375 |
3.0946 |
1.7808 |
3.8368 |
| 1.7782 |
3.1866 |
2.6443 |
| H9 |
2.1880 |
1.1036 |
2.8239 |
3.0946 |
2.5375 |
1.7808 |
3.8368 |
1.7782 |
| 2.6443 |
3.1866 |
| H10 |
2.1880 |
2.8239 |
1.1036 |
3.0946 |
2.5375 |
3.8368 |
1.7808 |
3.1866 |
2.6443 |
| 1.7782 |
| H11 |
2.1880 |
2.8239 |
1.1036 |
2.5375 |
3.0946 |
3.8368 |
1.7808 |
2.6443 |
3.1866 |
1.7782 |
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Maximum atom distance is 4.3677Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
112.897 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.749 |
|
C1 |
C2 |
H8 |
111.125 |
|
C1 |
C2 |
H9 |
111.125 |
|
C1 |
C3 |
H7 |
111.749 |
|
C1 |
C3 |
H10 |
111.125 |
|
C1 |
C3 |
H11 |
111.125 |
|
C2 |
C1 |
H4 |
109.455 |
|
C2 |
C1 |
H5 |
109.455 |
|
C3 |
C1 |
H4 |
109.455 |
|
C3 |
C1 |
H5 |
109.455 |
|
H4 |
C1 |
H5 |
105.884 |
|
H6 |
C2 |
H8 |
107.652 |
|
H6 |
C2 |
H9 |
107.652 |
|
H7 |
C3 |
H10 |
107.652 |
|
H7 |
C3 |
H11 |
107.652 |
|
H8 |
C2 |
H9 |
107.333 |
|
H10 |
C3 |
H11 |
107.333 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.